3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol

C37H34F6N2O4S — CID 162581030

About 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol

3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol (PubChem CID 162581030) has the molecular formula C37H34F6N2O4S and a molecular weight of 716.74 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol
• PubChem CID: 162581030
• Molecular Formula: C37H34F6N2O4S
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.21
• IUPAC Name: 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol
• SMILES: OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cc(O)cc(C2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccsc2)c1
• InChI: InChI=1S/C37H34F6N2O4S/c38-36(39,40)21-1-6-29-27(14-21)34-25(4-3-24(16-46)48-34)33(45-29)20-11-19(12-23(47)13-20)31-8-5-26-32(18-9-10-50-17-18)44-30-7-2-22(37(41,42)43)15-28(30)35(26)49-31/h1-2,6-7,9-15,17,24-26,31-35,44-47H,3-5,8,16H2/t24?,25-,26-,31?,32-,33-,34-,35-/m0/s1
• InChIKey: MKGZLHVWTJLWII-ZMKGYOJDSA-N
• XLogP: 9.86
• TPSA: 82.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol?

The IUPAC name of 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol (CID 162581030) is 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol.

What is the SMILES notation for 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol?

The canonical SMILES for 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol is OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cc(O)cc(C2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccsc2)c1.

What is the InChIKey of 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol?

The InChIKey is MKGZLHVWTJLWII-ZMKGYOJDSA-N. The full InChI is InChI=1S/C37H34F6N2O4S/c38-36(39,40)21-1-6-29-27(14-21)34-25(4-3-24(16-46)48-34)33(45-29)20-11-19(12-23(47)13-20)31-8-5-26-32(18-9-10-50-17-18)44-30-7-2-22(37(41,42)43)15-28(30)35(26)49-31/h1-2,6-7,9-15,17,24-26,31-35,44-47H,3-5,8,16H2/t24?,25-,26-,31?,32-,33-,34-,35-/m0/s1.

What are the key properties of 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol?

3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol has a molecular weight of 716.74 g/mol, XLogP of 9.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aS,5R,10bS)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-5-[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]phenol is sourced from PubChem (CID 162581030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).